(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene

C29H42O — CID 142281977

IUPAC(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC
InChIInChI=1S/C29H42O/c1-12-21(3)14-15-22(4)23(5)16-17-24(6)25(7)18-19-26(8)28(10)29(13-2)20-27(9)30-11/h16-22H,5-10,12-15H2,1-4,11H3/b17-16-,19-18-,29-20-
InChIKeyOLMNDKXYPJOYFK-XNXMYLCTSA-N
MW406.65 g/mol
LogP8.84
Rot. Bonds15

About (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene

(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene (PubChem CID 142281977) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
PubChem CID142281977
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC
InChIInChI=1S/C29H42O/c1-12-21(3)14-15-22(4)23(5)16-17-24(6)25(7)18-19-26(8)28(10)29(13-2)20-27(9)30-11/h16-22H,5-10,12-15H2,1-4,11H3/b17-16-,19-18-,29-20-
InChIKeyOLMNDKXYPJOYFK-XNXMYLCTSA-N
XLogP8.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene (CID 142281977) is (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene is C=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.
What is the InChIKey of (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene?
The InChIKey is OLMNDKXYPJOYFK-XNXMYLCTSA-N. The full InChI is InChI=1S/C29H42O/c1-12-21(3)14-15-22(4)23(5)16-17-24(6)25(7)18-19-26(8)28(10)29(13-2)20-27(9)30-11/h16-22H,5-10,12-15H2,1-4,11H3/b17-16-,19-18-,29-20-.
What are the key properties of (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene?
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene has a molecular weight of 406.65 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene is sourced from PubChem (CID 142281977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).