ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene

C32H52O3 — CID 145122245

IUPACethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
SMILESC=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1OCCOC)C(=C)/C=C(/CC)C(=C)CC.C=CC.C=O.CC
InChIInChI=1S/C26H38O2.C3H6.C2H6.CH2O/c1-10-20(4)24(11-2)17-22(6)21(5)12-13-23(7)26(8)18-19(3)16-25(26)28-15-14-27-9;1-3-2;2*1-2/h12-13,16-17,19H,4-7,10-11,14-15,18H2,1-3,8-9H3;3H,1H2,2H3;1-2H3;1H2/b13-12-,24-17-;;;/t19?,26-;;;/m0.../s1
InChIKeyQKUCXDPGVNJLPJ-QJCULJAYSA-N
MW484.77 g/mol
LogP9.14
Rot. Bonds12

About ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene

ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene (PubChem CID 145122245) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
PubChem CID145122245
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Nameethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene
SMILESC=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1OCCOC)C(=C)/C=C(/CC)C(=C)CC.C=CC.C=O.CC
InChIInChI=1S/C26H38O2.C3H6.C2H6.CH2O/c1-10-20(4)24(11-2)17-22(6)21(5)12-13-23(7)26(8)18-19(3)16-25(26)28-15-14-27-9;1-3-2;2*1-2/h12-13,16-17,19H,4-7,10-11,14-15,18H2,1-3,8-9H3;3H,1H2,2H3;1-2H3;1H2/b13-12-,24-17-;;;/t19?,26-;;;/m0.../s1
InChIKeyQKUCXDPGVNJLPJ-QJCULJAYSA-N
XLogP9.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
The IUPAC name of ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene (CID 145122245) is ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene.
What is the SMILES notation for ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
The canonical SMILES for ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene is C=C(/C=C\C(=C)[C@]1(C)CC(C)C=C1OCCOC)C(=C)/C=C(/CC)C(=C)CC.C=CC.C=O.CC.
What is the InChIKey of ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
The InChIKey is QKUCXDPGVNJLPJ-QJCULJAYSA-N. The full InChI is InChI=1S/C26H38O2.C3H6.C2H6.CH2O/c1-10-20(4)24(11-2)17-22(6)21(5)12-13-23(7)26(8)18-19(3)16-25(26)28-15-14-27-9;1-3-2;2*1-2/h12-13,16-17,19H,4-7,10-11,14-15,18H2,1-3,8-9H3;3H,1H2,2H3;1-2H3;1H2/b13-12-,24-17-;;;/t19?,26-;;;/m0.../s1.
What are the key properties of ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene?
ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene has a molecular weight of 484.77 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5S)-5-[(3Z,7Z)-8-ethyl-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-1-(2-methoxyethoxy)-3,5-dimethylcyclopentene;formaldehyde;prop-1-ene is sourced from PubChem (CID 145122245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).