(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid

C34H55NO2 — CID 162909141

IUPAC(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCC[C@H](CCN)[C@H](CC(=O)O)C[C@]1(c2ccccc2)CCC2(CCCC2)C1
InChIInChI=1S/C34H55NO2/c1-2-3-4-5-6-7-8-9-10-12-17-29(20-25-35)30(26-32(36)37)27-34(31-18-13-11-14-19-31)24-23-33(28-34)21-15-16-22-33/h7-8,11,13-14,18-19,29-30H,2-6,9-10,12,15-17,20-28,35H2,1H3,(H,36,37)/b8-7-/t29-,30-,34-/m1/s1
InChIKeyLMQDYYYOUNIWLG-BKOBNACNSA-N
MW509.82 g/mol
LogP9.20
Rot. Bonds18

About (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid

(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid (PubChem CID 162909141) has the molecular formula C34H55NO2 and a molecular weight of 509.82 g/mol. Its IUPAC name is (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid.

Molecular Properties

Compound Name(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid
PubChem CID162909141
Molecular FormulaC34H55NO2
Molecular Weight509.82 g/mol
Exact Mass509.42
IUPAC Name(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid
SMILESCCCCCC/C=C\CCCC[C@H](CCN)[C@H](CC(=O)O)C[C@]1(c2ccccc2)CCC2(CCCC2)C1
InChIInChI=1S/C34H55NO2/c1-2-3-4-5-6-7-8-9-10-12-17-29(20-25-35)30(26-32(36)37)27-34(31-18-13-11-14-19-31)24-23-33(28-34)21-15-16-22-33/h7-8,11,13-14,18-19,29-30H,2-6,9-10,12,15-17,20-28,35H2,1H3,(H,36,37)/b8-7-/t29-,30-,34-/m1/s1
InChIKeyLMQDYYYOUNIWLG-BKOBNACNSA-N
XLogP9.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
4-(2-aminoethyl)-2-(1-hydroxyethyl)-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162865010
(Z,2S,3R)-2-[(1S)-1-hydroxyethyl]-3-[(1-phenylcyclohexyl)methyl]hexadec-9-enoic acid
CID 163103153
(3S,11R)-11-hydroxy-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162824506
(Z,3S,7R)-7-ethyl-3-[(1-phenylcyclopentyl)methyl]hexadec-9-enoic acid
CID 162829943
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
3,4-dibutyloctadecanoic acid
CID 91161686
(9S,10R)-9-[(Z)-non-3-enyl]-10-octylnonadecanedioic acid
CID 98118346
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
1-(1-phenylcyclohexyl)octan-1-amine
CID 63417810

Frequently Asked Questions

What is the IUPAC name of (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid?
The IUPAC name of (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid (CID 162909141) is (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid.
What is the SMILES notation for (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid?
The canonical SMILES for (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid is CCCCCC/C=C\CCCC[C@H](CCN)[C@H](CC(=O)O)C[C@]1(c2ccccc2)CCC2(CCCC2)C1.
What is the InChIKey of (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid?
The InChIKey is LMQDYYYOUNIWLG-BKOBNACNSA-N. The full InChI is InChI=1S/C34H55NO2/c1-2-3-4-5-6-7-8-9-10-12-17-29(20-25-35)30(26-32(36)37)27-34(31-18-13-11-14-19-31)24-23-33(28-34)21-15-16-22-33/h7-8,11,13-14,18-19,29-30H,2-6,9-10,12,15-17,20-28,35H2,1H3,(H,36,37)/b8-7-/t29-,30-,34-/m1/s1.
What are the key properties of (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid?
(Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid has a molecular weight of 509.82 g/mol, XLogP of 9.20, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,4R)-4-(2-aminoethyl)-3-[[(3R)-3-phenylspiro[4.4]nonan-3-yl]methyl]hexadec-9-enoic acid is sourced from PubChem (CID 162909141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).