(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one

C19H32O3 — CID 88545393

IUPAC(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one
SMILESC=CCCCCC(=O)CC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC
InChIInChI=1S/C19H32O3/c1-6-8-9-10-11-17(20)13-12-15(3)14-16(4)19(21)18(7-2)22-5/h6-7,14,16,18-19,21H,1-2,8-13H2,3-5H3/b15-14-/t16-,18?,19+/m1/s1
InChIKeyBBIWOZKLSNPEEJ-VVSBTYIASA-N
MW308.46 g/mol
LogP4.23
Rot. Bonds13

About (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one

(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one (PubChem CID 88545393) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one.

Molecular Properties

Compound Name(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one
PubChem CID88545393
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one
SMILESC=CCCCCC(=O)CC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC
InChIInChI=1S/C19H32O3/c1-6-8-9-10-11-17(20)13-12-15(3)14-16(4)19(21)18(7-2)22-5/h6-7,14,16,18-19,21H,1-2,8-13H2,3-5H3/b15-14-/t16-,18?,19+/m1/s1
InChIKeyBBIWOZKLSNPEEJ-VVSBTYIASA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.23
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'}

Analyze (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one with MolForge

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Launch Full Analysis

Related Compounds

(10Z,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
CID 88947585
(10Z,12R,13S)-14-methoxy-10,12-dimethyl-13-sulfanyloxyhexadeca-1,10,15-trien-7-one
CID 87141550
(3S,4S,5R)-8-bromo-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
CID 123522891
[(2Z,4R,5S,6S)-6-methoxy-2,4-dimethyl-5-sulfanyloxyocta-2,7-dienyl] hept-6-enoate
CID 89382936
N-[(2E,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 101333763
tricosa-1,22-dien-12-one
CID 86210796
[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
pentadec-14-en-7-one
CID 11528685
pentacos-1-en-11-one
CID 21420755
hexadec-15-en-5-one
CID 91482743
tricos-1-en-11-one
CID 146680996
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylmethylamino)octa-1,6-dien-4-ol
CID 144515489

Frequently Asked Questions

What is the IUPAC name of (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one?
The IUPAC name of (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one (CID 88545393) is (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one.
What is the SMILES notation for (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one?
The canonical SMILES for (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one is C=CCCCCC(=O)CC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC.
What is the InChIKey of (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one?
The InChIKey is BBIWOZKLSNPEEJ-VVSBTYIASA-N. The full InChI is InChI=1S/C19H32O3/c1-6-8-9-10-11-17(20)13-12-15(3)14-16(4)19(21)18(7-2)22-5/h6-7,14,16,18-19,21H,1-2,8-13H2,3-5H3/b15-14-/t16-,18?,19+/m1/s1.
What are the key properties of (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one?
(10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one has a molecular weight of 308.46 g/mol, XLogP of 4.23, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,12R,13S)-13-hydroxy-14-methoxy-10,12-dimethylhexadeca-1,10,15-trien-7-one is sourced from PubChem (CID 88545393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).