2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid

C34H52O3 — CID 173230525

IUPAC2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid
SMILESCCCCCCCOc1cc2c(cc1C1CC1CCC=CC(C)=C(CC)C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H52O3/c1-8-10-11-12-15-20-37-31-23-30-29(33(4,5)18-19-34(30,6)7)22-28(31)27-21-25(27)17-14-13-16-24(3)26(9-2)32(35)36/h13,16,22-23,25,27H,8-12,14-15,17-21H2,1-7H3,(H,35,36)
InChIKeyWVWACCOPUKRXBX-UHFFFAOYSA-N
MW508.79 g/mol
LogP9.64
Rot. Bonds14

About 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid

2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid (PubChem CID 173230525) has the molecular formula C34H52O3 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid
PubChem CID173230525
Molecular FormulaC34H52O3
Molecular Weight508.79 g/mol
Exact Mass508.39
IUPAC Name2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid
SMILESCCCCCCCOc1cc2c(cc1C1CC1CCC=CC(C)=C(CC)C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C34H52O3/c1-8-10-11-12-15-20-37-31-23-30-29(33(4,5)18-19-34(30,6)7)22-28(31)27-21-25(27)17-14-13-16-24(3)26(9-2)32(35)36/h13,16,22-23,25,27H,8-12,14-15,17-21H2,1-7H3,(H,35,36)
InChIKeyWVWACCOPUKRXBX-UHFFFAOYSA-N
XLogP9.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid?
The IUPAC name of 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid (CID 173230525) is 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid.
What is the SMILES notation for 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid?
The canonical SMILES for 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid is CCCCCCCOc1cc2c(cc1C1CC1CCC=CC(C)=C(CC)C(=O)O)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid?
The InChIKey is WVWACCOPUKRXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O3/c1-8-10-11-12-15-20-37-31-23-30-29(33(4,5)18-19-34(30,6)7)22-28(31)27-21-25(27)17-14-13-16-24(3)26(9-2)32(35)36/h13,16,22-23,25,27H,8-12,14-15,17-21H2,1-7H3,(H,35,36).
What are the key properties of 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid?
2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid has a molecular weight of 508.79 g/mol, XLogP of 9.64, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[2-(3-heptoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 173230525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).