4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol

C19H34O3 — CID 144751921

IUPAC4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol
SMILESCCCCC1(C)C(C)CCC2(CO)C(O)CC(CO)=CCC12
InChIInChI=1S/C19H34O3/c1-4-5-9-18(3)14(2)8-10-19(13-21)16(18)7-6-15(12-20)11-17(19)22/h6,14,16-17,20-22H,4-5,7-13H2,1-3H3
InChIKeySSDPNBDJBOBHNI-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.28
Rot. Bonds5

About 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol

4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol (PubChem CID 144751921) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol.

Molecular Properties

Compound Name4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol
PubChem CID144751921
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol
SMILESCCCCC1(C)C(C)CCC2(CO)C(O)CC(CO)=CCC12
InChIInChI=1S/C19H34O3/c1-4-5-9-18(3)14(2)8-10-19(13-21)16(18)7-6-15(12-20)11-17(19)22/h6,14,16-17,20-22H,4-5,7-13H2,1-3H3
InChIKeySSDPNBDJBOBHNI-UHFFFAOYSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol?
The IUPAC name of 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol (CID 144751921) is 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol.
What is the SMILES notation for 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol?
The canonical SMILES for 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol is CCCCC1(C)C(C)CCC2(CO)C(O)CC(CO)=CCC12.
What is the InChIKey of 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol?
The InChIKey is SSDPNBDJBOBHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-5-9-18(3)14(2)8-10-19(13-21)16(18)7-6-15(12-20)11-17(19)22/h6,14,16-17,20-22H,4-5,7-13H2,1-3H3.
What are the key properties of 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol?
4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol has a molecular weight of 310.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7,9a-bis(hydroxymethyl)-3,4-dimethyl-2,3,4a,5,8,9-hexahydro-1H-benzo[7]annulen-9-ol is sourced from PubChem (CID 144751921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).