(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid

C32H52O2 — CID 176888341

IUPAC(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCCCCCCC/C=C\CCCCCCCC(=O)O)ccc21
InChIInChI=1S/C32H52O2/c1-31(2)24-25-32(3,4)29-26-27(22-23-28(29)31)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-30(33)34/h5,7,22-23,26H,6,8-21,24-25H2,1-4H3,(H,33,34)/b7-5-
InChIKeyUBMSFLMFZCTQSU-ALCCZGGFSA-N
MW468.77 g/mol
LogP9.68
Rot. Bonds17

About (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid

(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid (PubChem CID 176888341) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid
PubChem CID176888341
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCCCCCCC/C=C\CCCCCCCC(=O)O)ccc21
InChIInChI=1S/C32H52O2/c1-31(2)24-25-32(3,4)29-26-27(22-23-28(29)31)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-30(33)34/h5,7,22-23,26H,6,8-21,24-25H2,1-4H3,(H,33,34)/b7-5-
InChIKeyUBMSFLMFZCTQSU-ALCCZGGFSA-N
XLogP9.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentanoic acid
CID 10017002
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentan-2-one
CID 70003247
6-hexyl-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 23002530
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
calcium;hydride;(Z)-octadec-9-enoic acid;4-octadecylphenol
CID 174935211
(E)-18-(4-methyl-2-oxochromen-7-yl)octadec-9-enoic acid
CID 88655341
4-[4-hydroxy-3-(1-methylcyclohexyl)phenyl]butanoic acid
CID 139839105
tetradec-6-enedioic acid
CID 151545129
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999

Frequently Asked Questions

What is the IUPAC name of (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid?
The IUPAC name of (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid (CID 176888341) is (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid.
What is the SMILES notation for (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid?
The canonical SMILES for (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid is CC1(C)CCC(C)(C)c2cc(CCCCCCCC/C=C\CCCCCCCC(=O)O)ccc21.
What is the InChIKey of (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid?
The InChIKey is UBMSFLMFZCTQSU-ALCCZGGFSA-N. The full InChI is InChI=1S/C32H52O2/c1-31(2)24-25-32(3,4)29-26-27(22-23-28(29)31)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-30(33)34/h5,7,22-23,26H,6,8-21,24-25H2,1-4H3,(H,33,34)/b7-5-.
What are the key properties of (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid?
(Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid has a molecular weight of 468.77 g/mol, XLogP of 9.68, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octadec-9-enoic acid is sourced from PubChem (CID 176888341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).