(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

C30H48O2 — CID 162829943

IUPAC(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\C[C@H](CC)CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C30H48O2/c1-3-5-6-7-8-9-11-17-26(4-2)18-16-19-27(24-29(31)32)25-30(22-14-15-23-30)28-20-12-10-13-21-28/h9-13,20-21,26-27H,3-8,14-19,22-25H2,1-2H3,(H,31,32)/b11-9-/t26-,27+/m0/s1
InChIKeyTYAMTDZTJVXNPN-XQTGMEDSSA-N
MW440.71 g/mol
LogP9.09
Rot. Bonds17

About (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid

(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (PubChem CID 162829943) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
PubChem CID162829943
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\C[C@H](CC)CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C30H48O2/c1-3-5-6-7-8-9-11-17-26(4-2)18-16-19-27(24-29(31)32)25-30(22-14-15-23-30)28-20-12-10-13-21-28/h9-13,20-21,26-27H,3-8,14-19,22-25H2,1-2H3,(H,31,32)/b11-9-/t26-,27+/m0/s1
InChIKeyTYAMTDZTJVXNPN-XQTGMEDSSA-N
XLogP9.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 59.09
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

(Z,3S)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 163094085
(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162824506
(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
CID 163103153
(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid
CID 162909141
4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162865010
(Z)-3-hex-5-enyldodec-5-enoic acid
CID 88654309
7-(2-phenylethyl)hexadec-9-enoic acid
CID 162961291
4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
CID 162811390
3-ethylhexadecanoic acid
CID 14298660
3-hydroxytetradec-5-enoic acid
CID 73443469
3-methyloctadec-9-enoic acid
CID 57233638
(Z,3S)-3-methyldodec-5-enoic acid
CID 169492038

Frequently Asked Questions

What is the IUPAC name of (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The IUPAC name of (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid (CID 162829943) is (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid.
What is the SMILES notation for (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The canonical SMILES for (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is CCCCCC/C=C\C[C@H](CC)CCC[C@H](CC(=O)O)CC1(c2ccccc2)CCCC1.
What is the InChIKey of (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
The InChIKey is TYAMTDZTJVXNPN-XQTGMEDSSA-N. The full InChI is InChI=1S/C30H48O2/c1-3-5-6-7-8-9-11-17-26(4-2)18-16-19-27(24-29(31)32)25-30(22-14-15-23-30)28-20-12-10-13-21-28/h9-13,20-21,26-27H,3-8,14-19,22-25H2,1-2H3,(H,31,32)/b11-9-/t26-,27+/m0/s1.
What are the key properties of (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid?
(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid has a molecular weight of 440.71 g/mol, XLogP of 9.09, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid is sourced from PubChem (CID 162829943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).