[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate

C24H34O3 — CID 155748548

IUPAC[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate
SMILESC=C(C)C1(C)CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(C)=O
InChIInChI=1S/C24H34O3/c1-7-8-9-10-19-14-21(26)23(22(15-19)27-18(5)25)20-13-17(4)11-12-24(20,6)16(2)3/h13-15,20,26H,2,7-12H2,1,3-6H3
InChIKeyVPUOTVWNRKCSCQ-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.46
Rot. Bonds7

About [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate

[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate (PubChem CID 155748548) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate.

Molecular Properties

Compound Name[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate
PubChem CID155748548
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate
SMILESC=C(C)C1(C)CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(C)=O
InChIInChI=1S/C24H34O3/c1-7-8-9-10-19-14-21(26)23(22(15-19)27-18(5)25)20-13-17(4)11-12-24(20,6)16(2)3/h13-15,20,26H,2,7-12H2,1,3-6H3
InChIKeyVPUOTVWNRKCSCQ-UHFFFAOYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
CID 91185282
2-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 167210181
3-[(6R)-3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-2,4-dihydroxy-6-pentylbenzoic acid
CID 167210425
[3-acetyloxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 15139512
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
4-[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenoxy]-4-oxobutanoic acid
CID 165154282
[3-acetyloxy-2-[3-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylphenyl] acetate
CID 14589390
[3-carbamoyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] acetate
CID 89204178
[3-hydroxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] 2-hydroxypropanoate
CID 75603237
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[hydroxy(pentoxy)phosphoryl]oxycyclobutane-1-carboxylate
CID 177092910
1-O-(3,5-dihydroxyphenyl) 2-O-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] oxalate
CID 172870163
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 1-[heptoxy(hydroxy)phosphoryl]oxycyclopentane-1-carboxylate
CID 177092494

Frequently Asked Questions

What is the IUPAC name of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate?
The IUPAC name of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate (CID 155748548) is [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate.
What is the SMILES notation for [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate?
The canonical SMILES for [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate is C=C(C)C1(C)CCC(C)=CC1c1c(O)cc(CCCCC)cc1OC(C)=O.
What is the InChIKey of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate?
The InChIKey is VPUOTVWNRKCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-7-8-9-10-19-14-21(26)23(22(15-19)27-18(5)25)20-13-17(4)11-12-24(20,6)16(2)3/h13-15,20,26H,2,7-12H2,1,3-6H3.
What are the key properties of [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate?
[2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate has a molecular weight of 370.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-dimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-3-hydroxy-5-pentylphenyl] acetate is sourced from PubChem (CID 155748548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).