3,4-didecyl-2-pentoxycyclopent-2-en-1-one

C30H56O2 — CID 174407922

IUPAC3,4-didecyl-2-pentoxycyclopent-2-en-1-one
SMILESCCCCCCCCCCC1=C(OCCCCC)C(=O)CC1CCCCCCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-27-26-29(31)30(32-25-22-9-6-3)28(27)24-21-19-17-15-13-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyGWNWEPHOBBDZEH-UHFFFAOYSA-N
MW448.78 g/mol
LogP10.10
Rot. Bonds23

About 3,4-didecyl-2-pentoxycyclopent-2-en-1-one

3,4-didecyl-2-pentoxycyclopent-2-en-1-one (PubChem CID 174407922) has the molecular formula C30H56O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is 3,4-didecyl-2-pentoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4-didecyl-2-pentoxycyclopent-2-en-1-one
PubChem CID174407922
Molecular FormulaC30H56O2
Molecular Weight448.78 g/mol
Exact Mass448.43
IUPAC Name3,4-didecyl-2-pentoxycyclopent-2-en-1-one
SMILESCCCCCCCCCCC1=C(OCCCCC)C(=O)CC1CCCCCCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-27-26-29(31)30(32-25-22-9-6-3)28(27)24-21-19-17-15-13-11-8-5-2/h27H,4-26H2,1-3H3
InChIKeyGWNWEPHOBBDZEH-UHFFFAOYSA-N
XLogP10.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(10-Cyclohexyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 71583323
2-Dodecyl-5-(2-methoxyethyl)-2-methylfuran-3(2H)-one
CID 56590259
2-Dodecyl-5-(2-methoxyethyl)-2-methyluran-3-one
CID 162938508
6-Decyl-2-ethoxy-3-methoxy-5-methyl-1,4-benzoquinone
CID 192663
6-Decyl-3-ethoxy-2-methoxy-5-methyl-1,4-benzoquinone
CID 192664
6-Decyl-2,3-diethoxy-5-methyl-1,4-benzoquinone
CID 195271
2-[(E)-2-methoxyhex-2-en-3-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
CID 10471502
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11412478
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 93508358
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592

Frequently Asked Questions

What is the IUPAC name of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
The IUPAC name of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one (CID 174407922) is 3,4-didecyl-2-pentoxycyclopent-2-en-1-one.
What is the SMILES notation for 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
The canonical SMILES for 3,4-didecyl-2-pentoxycyclopent-2-en-1-one is CCCCCCCCCCC1=C(OCCCCC)C(=O)CC1CCCCCCCCCC.
What is the InChIKey of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
The InChIKey is GWNWEPHOBBDZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-27-26-29(31)30(32-25-22-9-6-3)28(27)24-21-19-17-15-13-11-8-5-2/h27H,4-26H2,1-3H3.
What are the key properties of 3,4-didecyl-2-pentoxycyclopent-2-en-1-one?
3,4-didecyl-2-pentoxycyclopent-2-en-1-one has a molecular weight of 448.78 g/mol, XLogP of 10.10, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didecyl-2-pentoxycyclopent-2-en-1-one is sourced from PubChem (CID 174407922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).