1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate

C28H48O5 — CID 54276372

IUPAC1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate
SMILESCCCCCCCCC(C=CC=CC1CCCCC1C(CCCCO)OC(C)=O)OC(C)=O
InChIInChI=1S/C28H48O5/c1-4-5-6-7-8-9-18-26(32-23(2)30)19-12-10-16-25-17-11-13-20-27(25)28(33-24(3)31)21-14-15-22-29/h10,12,16,19,25-29H,4-9,11,13-15,17-18,20-22H2,1-3H3
InChIKeyRNRWRPTZDFYLCI-UHFFFAOYSA-N
MW464.69 g/mol
LogP6.68
Rot. Bonds17

About 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate

1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate (PubChem CID 54276372) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate.

Molecular Properties

Compound Name1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate
PubChem CID54276372
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate
SMILESCCCCCCCCC(C=CC=CC1CCCCC1C(CCCCO)OC(C)=O)OC(C)=O
InChIInChI=1S/C28H48O5/c1-4-5-6-7-8-9-18-26(32-23(2)30)19-12-10-16-25-17-11-13-20-27(25)28(33-24(3)31)21-14-15-22-29/h10,12,16,19,25-29H,4-9,11,13-15,17-18,20-22H2,1-3H3
InChIKeyRNRWRPTZDFYLCI-UHFFFAOYSA-N
XLogP6.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-acetyloxy-5-[(1R,2S)-2-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohexyl]pentanoic acid
CID 14851431
5-acetyloxy-5-[6-[(1E,3E)-5-acetyloxytrideca-1,3-dienyl]cyclohex-3-en-1-yl]pentanoic acid
CID 14851395
dodeca-1,3-dien-5-yl acetate
CID 90996679
[(E)-2-oxoundec-3-en-5-yl] acetate
CID 15656036
1-[2-(5-hydroxypentyl)phenyl]trideca-1,3-dien-5-yl acetate
CID 54382124
[(E)-dec-2-en-4-yl] acetate
CID 13351016
[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
CID 69251940
16-hydroxyhexadecan-8-yl acetate
CID 175427631
methyl 5-acetyloxy-5-[6-(13-hydroxytrideca-1,3-dienyl)cyclohex-3-en-1-yl]pentanoate
CID 54124855
undec-1-en-3-yl acetate
CID 3023472
[(E,6R,9S,10S)-9,10-dihydroxypentadec-7-en-6-yl] acetate
CID 102277026
pentan-1-ol;propan-2-yl acetate
CID 88770459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate?
The IUPAC name of 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate (CID 54276372) is 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate.
What is the SMILES notation for 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate?
The canonical SMILES for 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate is CCCCCCCCC(C=CC=CC1CCCCC1C(CCCCO)OC(C)=O)OC(C)=O.
What is the InChIKey of 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate?
The InChIKey is RNRWRPTZDFYLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-4-5-6-7-8-9-18-26(32-23(2)30)19-12-10-16-25-17-11-13-20-27(25)28(33-24(3)31)21-14-15-22-29/h10,12,16,19,25-29H,4-9,11,13-15,17-18,20-22H2,1-3H3.
What are the key properties of 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate?
1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate has a molecular weight of 464.69 g/mol, XLogP of 6.68, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-acetyloxy-5-hydroxypentyl)cyclohexyl]trideca-1,3-dien-5-yl acetate is sourced from PubChem (CID 54276372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).