(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid

C23H42O4 — CID 162863126

IUPAC(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
SMILESC=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(=O)O
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)/t19-,20+,21-/m1/s1
InChIKeyPASMASQJCDKBJK-QHAWAJNXSA-N
MW382.59 g/mol
LogP6.39
Rot. Bonds18

About (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid

(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid (PubChem CID 162863126) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid.

Molecular Properties

Compound Name(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
PubChem CID162863126
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
SMILESC=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(=O)O
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)/t19-,20+,21-/m1/s1
InChIKeyPASMASQJCDKBJK-QHAWAJNXSA-N
XLogP6.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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5-oxo-5-undec-10-enoxypentanoic acid
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5-butoxy-4-methyl-5-oxopentanoic acid
CID 89400293
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CID 139805445
(2R)-2-methylnon-8-enoic acid
CID 129385535
4-pentadec-14-enoxy-4-sulfanylidenebutanoic acid
CID 141140813
hex-5-enyl 2-methyl-3-oxobutanoate
CID 102590101
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745

Frequently Asked Questions

What is the IUPAC name of (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
The IUPAC name of (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid (CID 162863126) is (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid.
What is the SMILES notation for (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
The canonical SMILES for (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid is C=CCCCCCOC(=O)[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(=O)O.
What is the InChIKey of (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
The InChIKey is PASMASQJCDKBJK-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)/t19-,20+,21-/m1/s1.
What are the key properties of (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid has a molecular weight of 382.59 g/mol, XLogP of 6.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid is sourced from PubChem (CID 162863126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).