(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate

C26H34O3 — CID 118642883

IUPAC(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
SMILESCCCCCc1cc(OC(=O)CCCC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C26H34O3/c1-6-8-10-11-19-16-22(28-24(27)12-9-7-2)25-20-15-18(3)13-14-21(20)26(4,5)29-23(25)17-19/h13-17H,6-12H2,1-5H3
InChIKeyHXHOZMDREQXXCS-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.12
Rot. Bonds8

About (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate

(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate (PubChem CID 118642883) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate.

Molecular Properties

Compound Name(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
PubChem CID118642883
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
SMILESCCCCCc1cc(OC(=O)CCCC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIInChI=1S/C26H34O3/c1-6-8-10-11-19-16-22(28-24(27)12-9-7-2)25-20-15-18(3)13-14-21(20)26(4,5)29-23(25)17-19/h13-17H,6-12H2,1-5H3
InChIKeyHXHOZMDREQXXCS-UHFFFAOYSA-N
XLogP7.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
(8-heptyl-5,5-dimethylchromeno[4,3-c]pyridin-10-yl) acetate
CID 70565887
(5,5-dimethyl-8-tetradecylchromeno[4,3-c]pyridin-10-yl) acetate
CID 70565266
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
1-[2-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]ethoxy]-6,6,9-trimethyl-3-pentylbenzo[c]chromene
CID 172914325
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
CID 155575166

Frequently Asked Questions

What is the IUPAC name of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate?
The IUPAC name of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate (CID 118642883) is (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate.
What is the SMILES notation for (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate?
The canonical SMILES for (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate is CCCCCc1cc(OC(=O)CCCC)c2c(c1)OC(C)(C)c1ccc(C)cc1-2.
What is the InChIKey of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate?
The InChIKey is HXHOZMDREQXXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-6-8-10-11-19-16-22(28-24(27)12-9-7-2)25-20-15-18(3)13-14-21(20)26(4,5)29-23(25)17-19/h13-17H,6-12H2,1-5H3.
What are the key properties of (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate?
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate has a molecular weight of 394.56 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate is sourced from PubChem (CID 118642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).