(Z)-18-pyren-1-yloctadec-9-enoic acid

C34H42O2 — CID 141412763

IUPAC(Z)-18-pyren-1-yloctadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H42O2/c35-32(36)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-27-21-22-30-24-23-28-18-16-19-29-25-26-31(27)34(30)33(28)29/h1,3,16,18-19,21-26H,2,4-15,17,20H2,(H,35,36)/b3-1-
InChIKeyJYKDAHOXFSOYPD-IWQZZHSRSA-N
MW482.71 g/mol
LogP10.23
Rot. Bonds17

About (Z)-18-pyren-1-yloctadec-9-enoic acid

(Z)-18-pyren-1-yloctadec-9-enoic acid (PubChem CID 141412763) has the molecular formula C34H42O2 and a molecular weight of 482.71 g/mol. Its IUPAC name is (Z)-18-pyren-1-yloctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-18-pyren-1-yloctadec-9-enoic acid
PubChem CID141412763
Molecular FormulaC34H42O2
Molecular Weight482.71 g/mol
Exact Mass482.32
IUPAC Name(Z)-18-pyren-1-yloctadec-9-enoic acid
SMILESO=C(O)CCCCCCC/C=C\CCCCCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C34H42O2/c35-32(36)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-27-21-22-30-24-23-28-18-16-19-29-25-26-31(27)34(30)33(28)29/h1,3,16,18-19,21-26H,2,4-15,17,20H2,(H,35,36)/b3-1-
InChIKeyJYKDAHOXFSOYPD-IWQZZHSRSA-N
XLogP10.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 510.23
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174341530
1-(7-pyren-1-ylheptyl)pyrene
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1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
CID 102366960
N-(1,3-dihydroxypropan-2-yl)-5-pyren-1-ylpentanamide
CID 155346566
18-quinolin-8-yloctadec-9-enoic acid
CID 57187183
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
1-hexadecylpyrene
CID 12966317
10-(1-hydroxynaphthalen-2-yl)decanoic acid
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Frequently Asked Questions

What is the IUPAC name of (Z)-18-pyren-1-yloctadec-9-enoic acid?
The IUPAC name of (Z)-18-pyren-1-yloctadec-9-enoic acid (CID 141412763) is (Z)-18-pyren-1-yloctadec-9-enoic acid.
What is the SMILES notation for (Z)-18-pyren-1-yloctadec-9-enoic acid?
The canonical SMILES for (Z)-18-pyren-1-yloctadec-9-enoic acid is O=C(O)CCCCCCC/C=C\CCCCCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (Z)-18-pyren-1-yloctadec-9-enoic acid?
The InChIKey is JYKDAHOXFSOYPD-IWQZZHSRSA-N. The full InChI is InChI=1S/C34H42O2/c35-32(36)20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-27-21-22-30-24-23-28-18-16-19-29-25-26-31(27)34(30)33(28)29/h1,3,16,18-19,21-26H,2,4-15,17,20H2,(H,35,36)/b3-1-.
What are the key properties of (Z)-18-pyren-1-yloctadec-9-enoic acid?
(Z)-18-pyren-1-yloctadec-9-enoic acid has a molecular weight of 482.71 g/mol, XLogP of 10.23, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-18-pyren-1-yloctadec-9-enoic acid is sourced from PubChem (CID 141412763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).