(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid

C32H60O3 — CID 162892808

IUPAC(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
SMILESCCCCCCC=CCCCCCCC[C@H](O)C(CCCCCCC=CCCCCCC)C(=O)O
InChIInChI=1S/C32H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1
InChIKeyNDUUSTFBIHIKBB-FLDQDSGZSA-N
MW492.83 g/mol
LogP10.17
Rot. Bonds27

About (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid

(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid (PubChem CID 162892808) has the molecular formula C32H60O3 and a molecular weight of 492.83 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
PubChem CID162892808
Molecular FormulaC32H60O3
Molecular Weight492.83 g/mol
Exact Mass492.45
IUPAC Name(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid
SMILESCCCCCCC=CCCCCCCC[C@H](O)C(CCCCCCC=CCCCCCC)C(=O)O
InChIInChI=1S/C32H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1
InChIKeyNDUUSTFBIHIKBB-FLDQDSGZSA-N
XLogP10.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 510.17
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

Plakortide N
CID 10090339
Plakortide M
CID 11724719
Ebelactone B
CID 6436821
Octyldodecyl Ricinoleate
CID 87962722
Ebelactone A
CID 6436820
AL072
CID 9895805
(7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocos-11-en-2-one
CID 44593442
8-Acetyl-12-hydroxy-(E)-10-heptadecenoic acid
CID 20322266
Woodylide A
CID 71720654
Plakortide F (Free Acid)
CID 46879407
(7R,8S,10S,11Z,13S,14R,15S,17S,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicos-11-en-2-one
CID 44582337
2-[(3S,4S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid
CID 23427676

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid (CID 162892808) is (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid is CCCCCCC=CCCCCCCC[C@H](O)C(CCCCCCC=CCCCCCC)C(=O)O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
The InChIKey is NDUUSTFBIHIKBB-FLDQDSGZSA-N. The full InChI is InChI=1S/C32H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,30-31,33H,3-12,17-29H2,1-2H3,(H,34,35)/t30?,31-/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid?
(2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid has a molecular weight of 492.83 g/mol, XLogP of 10.17, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-tetradec-7-enyloctadec-11-enoic acid is sourced from PubChem (CID 162892808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).