(3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal

C28H40O2 — CID 145122584

IUPAC(3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O.C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)COC)CC
InChIInChI=1S/C23H32O.C5H8O/c1-9-17(2)10-11-19(4)21(6)22(16-24-8)14-20(5)23(7)13-12-18(3)15-23;1-3-5(2)4-6/h10-14,18H,2,4-6,9,15-16H2,1,3,7-8H3;3-4H,1-2H3/b11-10-,22-14-;5-3+/t18?,23-;/m0./s1
InChIKeyCYQZUZTXHDXQCB-WTTKKGEHSA-N
MW408.63 g/mol
LogP7.50
Rot. Bonds10

About (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal

(3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal (PubChem CID 145122584) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal.

Molecular Properties

Compound Name(3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal
PubChem CID145122584
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name(3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O.C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)COC)CC
InChIInChI=1S/C23H32O.C5H8O/c1-9-17(2)10-11-19(4)21(6)22(16-24-8)14-20(5)23(7)13-12-18(3)15-23;1-3-5(2)4-6/h10-14,18H,2,4-6,9,15-16H2,1,3,7-8H3;3-4H,1-2H3/b11-10-,22-14-;5-3+/t18?,23-;/m0./s1
InChIKeyCYQZUZTXHDXQCB-WTTKKGEHSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.50
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 (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal?
The IUPAC name of (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal (CID 145122584) is (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal.
What is the SMILES notation for (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal?
The canonical SMILES for (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal is C/C=C(\C)C=O.C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)COC)CC.
What is the InChIKey of (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal?
The InChIKey is CYQZUZTXHDXQCB-WTTKKGEHSA-N. The full InChI is InChI=1S/C23H32O.C5H8O/c1-9-17(2)10-11-19(4)21(6)22(16-24-8)14-20(5)23(7)13-12-18(3)15-23;1-3-5(2)4-6/h10-14,18H,2,4-6,9,15-16H2,1,3,7-8H3;3-4H,1-2H3/b11-10-,22-14-;5-3+/t18?,23-;/m0./s1.
What are the key properties of (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal?
(3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal has a molecular weight of 408.63 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;(E)-2-methylbut-2-enal is sourced from PubChem (CID 145122584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).