ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal

C29H44O2 — CID 145122017

IUPACethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CCOC)CC.C=CC=O.CC
InChIInChI=1S/C24H34O.C3H4O.C2H6/c1-9-18(2)10-11-20(4)22(6)23(13-15-25-8)16-21(5)24(7)14-12-19(3)17-24;1-2-3-4;1-2/h10-12,14,16,19H,2,4-6,9,13,15,17H2,1,3,7-8H3;2-3H,1H2;1-2H3/b11-10-,23-16-;;/t19?,24-;;/m0../s1
InChIKeyANNFKIGLSKDSBZ-GHDAGVBISA-N
MW424.67 g/mol
LogP8.14
Rot. Bonds11

About ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal

ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal (PubChem CID 145122017) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal.

Molecular Properties

Compound Nameethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
PubChem CID145122017
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Nameethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CCOC)CC.C=CC=O.CC
InChIInChI=1S/C24H34O.C3H4O.C2H6/c1-9-18(2)10-11-20(4)22(6)23(13-15-25-8)16-21(5)24(7)14-12-19(3)17-24;1-2-3-4;1-2/h10-12,14,16,19H,2,4-6,9,13,15,17H2,1,3,7-8H3;2-3H,1H2;1-2H3/b11-10-,23-16-;;/t19?,24-;;/m0../s1
InChIKeyANNFKIGLSKDSBZ-GHDAGVBISA-N
XLogP8.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
The IUPAC name of ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal (CID 145122017) is ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal.
What is the SMILES notation for ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
The canonical SMILES for ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal is C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CCOC)CC.C=CC=O.CC.
What is the InChIKey of ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
The InChIKey is ANNFKIGLSKDSBZ-GHDAGVBISA-N. The full InChI is InChI=1S/C24H34O.C3H4O.C2H6/c1-9-18(2)10-11-20(4)22(6)23(13-15-25-8)16-21(5)24(7)14-12-19(3)17-24;1-2-3-4;1-2/h10-12,14,16,19H,2,4-6,9,13,15,17H2,1,3,7-8H3;2-3H,1H2;1-2H3/b11-10-,23-16-;;/t19?,24-;;/m0../s1.
What are the key properties of ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal?
ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal has a molecular weight of 424.67 g/mol, XLogP of 8.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-3-[(3Z,7Z)-4-(2-methoxyethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-2-enal is sourced from PubChem (CID 145122017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).