4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate

C19H30O3 — CID 3115184

IUPAC4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate
SMILESCC(=O)OCCCCC1OC2CCCCC2C2=CCCCC21
InChIInChI=1S/C19H30O3/c1-14(20)21-13-7-6-12-19-16-9-3-2-8-15(16)17-10-4-5-11-18(17)22-19/h8,16-19H,2-7,9-13H2,1H3
InChIKeyRTYPTTJEBODVCN-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.40
Rot. Bonds5

About 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate

4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate (PubChem CID 3115184) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate.

Molecular Properties

Compound Name4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate
PubChem CID3115184
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate
SMILESCC(=O)OCCCCC1OC2CCCCC2C2=CCCCC21
InChIInChI=1S/C19H30O3/c1-14(20)21-13-7-6-12-19-16-9-3-2-8-15(16)17-10-4-5-11-18(17)22-19/h8,16-19H,2-7,9-13H2,1H3
InChIKeyRTYPTTJEBODVCN-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate?
The IUPAC name of 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate (CID 3115184) is 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate.
What is the SMILES notation for 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate?
The canonical SMILES for 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate is CC(=O)OCCCCC1OC2CCCCC2C2=CCCCC21.
What is the InChIKey of 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate?
The InChIKey is RTYPTTJEBODVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-14(20)21-13-7-6-12-19-16-9-3-2-8-15(16)17-10-4-5-11-18(17)22-19/h8,16-19H,2-7,9-13H2,1H3.
What are the key properties of 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate?
4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate has a molecular weight of 306.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,6,6a,7,8,9,10b-decahydro-1H-benzo[c]chromen-6-yl)butyl acetate is sourced from PubChem (CID 3115184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).