2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one

C40H54O2 — CID 76625912

IUPAC2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
SMILESCC(C)=CCCC1(C)C=CC(C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC(=O)C=C(C)C)O1
InChIInChI=1S/C40H54O2/c1-31(2)17-16-27-40(10)28-26-39(42-40)37(9)25-15-23-34(6)19-12-11-18-33(5)20-13-21-35(7)22-14-24-36(8)30-38(41)29-32(3)4/h11-15,17-26,28-29,39H,16,27,30H2,1-10H3
InChIKeyKRUOMGHHIMFCOX-UHFFFAOYSA-N
MW566.87 g/mol
LogP11.33
Rot. Bonds15

About 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one

2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one (PubChem CID 76625912) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one.

Molecular Properties

Compound Name2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
PubChem CID76625912
Molecular FormulaC40H54O2
Molecular Weight566.87 g/mol
Exact Mass566.41
IUPAC Name2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
SMILESCC(C)=CCCC1(C)C=CC(C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC(=O)C=C(C)C)O1
InChIInChI=1S/C40H54O2/c1-31(2)17-16-27-40(10)28-26-39(42-40)37(9)25-15-23-34(6)19-12-11-18-33(5)20-13-21-35(7)22-14-24-36(8)30-38(41)29-32(3)4/h11-15,17-26,28-29,39H,16,27,30H2,1-10H3
InChIKeyKRUOMGHHIMFCOX-UHFFFAOYSA-N
XLogP11.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one with MolForge

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Related Compounds

(6E,10R,11E,13Z)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 162991962
(6E,10R,11E,13E)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 162991963
[(4R,6R,7E,9Z)-6-methoxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
CID 163020516
(6E)-6-[[(2R)-5,5-dimethyloxolan-2-yl]methylidene]cyclohexa-2,4-dien-1-one
CID 134843669
3-[5-methyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl]-2H-furan-5-yl]propanal
CID 57614678
5-methyl-5-(4-methylpent-3-enyl)-2-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl]-2H-furan
CID 57614679
(6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one
CID 57614690
3-[5-methyl-2-(6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl)-2H-furan-5-yl]propanal
CID 76625905
5-methyl-5-(4-methylpent-3-enyl)-2-(6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl)-2H-furan
CID 76625906
(5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-ethoxy-5,7,11,16,20,22-hexamethyltetracosa-5,7,9,11,13,15,17,19,21,23-decaen-4-one
CID 89330334
ethane;[(1E,4Z,7Z)-6-hexan-3-yloxy-3,3,6-trimethylcycloocta-1,4,7-trien-1-yl]-(4,5,5-trimethylcyclohepta-1,3,6-trien-1-yl)methanone
CID 145108829
(6E,11E,13E)-10-ethoxy-2,6,10,14-tetramethylhexadeca-2,6,11,13,15-pentaen-4-one
CID 23247429

Frequently Asked Questions

What is the IUPAC name of 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one?
The IUPAC name of 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one (CID 76625912) is 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one.
What is the SMILES notation for 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one?
The canonical SMILES for 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one is CC(C)=CCCC1(C)C=CC(C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC(=O)C=C(C)C)O1.
What is the InChIKey of 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one?
The InChIKey is KRUOMGHHIMFCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O2/c1-31(2)17-16-27-40(10)28-26-39(42-40)37(9)25-15-23-34(6)19-12-11-18-33(5)20-13-21-35(7)22-14-24-36(8)30-38(41)29-32(3)4/h11-15,17-26,28-29,39H,16,27,30H2,1-10H3.
What are the key properties of 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one?
2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one has a molecular weight of 566.87 g/mol, XLogP of 11.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,14,19-pentamethyl-23-[5-methyl-5-(4-methylpent-3-enyl)-2H-furan-2-yl]tetracosa-2,6,8,10,12,14,16,18,20,22-decaen-4-one is sourced from PubChem (CID 76625912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).