propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate

C23H38O4 — CID 54219072

IUPACpropan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate
SMILESC=C(C)C(CCC(C)=CCCC(C)=CC(=O)OC(C)C)OC1CCCCO1
InChIInChI=1S/C23H38O4/c1-17(2)21(27-23-12-7-8-15-25-23)14-13-19(5)10-9-11-20(6)16-22(24)26-18(3)4/h10,16,18,21,23H,1,7-9,11-15H2,2-6H3
InChIKeyQBFYFRUFXNLJGU-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.88
Rot. Bonds11

About propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate

propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate (PubChem CID 54219072) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate.

Molecular Properties

Compound Namepropan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate
PubChem CID54219072
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Namepropan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate
SMILESC=C(C)C(CCC(C)=CCCC(C)=CC(=O)OC(C)C)OC1CCCCO1
InChIInChI=1S/C23H38O4/c1-17(2)21(27-23-12-7-8-15-25-23)14-13-19(5)10-9-11-20(6)16-22(24)26-18(3)4/h10,16,18,21,23H,1,7-9,11-15H2,2-6H3
InChIKeyQBFYFRUFXNLJGU-UHFFFAOYSA-N
XLogP5.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611225
(2S)-2-methoxy-3-[(2R,6R)-6-methoxy-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 164611940
Aspergilsmin F
CID 156581971
Aspergilsmin G
CID 156581972
ethyl (4E,8E)-4,8-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
CID 14214227
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
ethyl (Z)-3-[(Z)-3-(oxan-2-yloxy)prop-1-enyl]hept-2-enoate
CID 5469969
ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate
CID 10519209
(3E,5S,8R,11E,13S,16R)-8,16-dimethyl-5,13-bis(oxan-2-yloxy)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 11826942
ethyl (E)-5-(1,3-dioxan-2-yl)-3-methylpent-2-enoate
CID 132536224
methyl (2Z,6Z)-10,10-diethoxy-3-ethyl-7-methyldeca-2,6-dienoate
CID 134830571
tert-butyl (E)-7-(oxan-2-yloxy)hept-2-enoate
CID 134859999

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate?
The IUPAC name of propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate (CID 54219072) is propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate.
What is the SMILES notation for propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate?
The canonical SMILES for propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate is C=C(C)C(CCC(C)=CCCC(C)=CC(=O)OC(C)C)OC1CCCCO1.
What is the InChIKey of propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate?
The InChIKey is QBFYFRUFXNLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-17(2)21(27-23-12-7-8-15-25-23)14-13-19(5)10-9-11-20(6)16-22(24)26-18(3)4/h10,16,18,21,23H,1,7-9,11-15H2,2-6H3.
What are the key properties of propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate?
propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate has a molecular weight of 378.55 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoate is sourced from PubChem (CID 54219072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).