3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene

C21H30 — CID 142535991

IUPAC3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene
SMILESC=CCCC.Cc1ccc2c(c1)C1=C(CCCCC1)C2C
InChIInChI=1S/C16H20.C5H10/c1-11-8-9-14-12(2)13-6-4-3-5-7-15(13)16(14)10-11;1-3-5-4-2/h8-10,12H,3-7H2,1-2H3;3H,1,4-5H2,2H3
InChIKeyUZZPPKDELJPKFL-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.80
Rot. Bonds2

About 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene

3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene (PubChem CID 142535991) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene.

Molecular Properties

Compound Name3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene
PubChem CID142535991
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene
SMILESC=CCCC.Cc1ccc2c(c1)C1=C(CCCCC1)C2C
InChIInChI=1S/C16H20.C5H10/c1-11-8-9-14-12(2)13-6-4-3-5-7-15(13)16(14)10-11;1-3-5-4-2/h8-10,12H,3-7H2,1-2H3;3H,1,4-5H2,2H3
InChIKeyUZZPPKDELJPKFL-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene?
The IUPAC name of 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene (CID 142535991) is 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene.
What is the SMILES notation for 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene?
The canonical SMILES for 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene is C=CCCC.Cc1ccc2c(c1)C1=C(CCCCC1)C2C.
What is the InChIKey of 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene?
The InChIKey is UZZPPKDELJPKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20.C5H10/c1-11-8-9-14-12(2)13-6-4-3-5-7-15(13)16(14)10-11;1-3-5-4-2/h8-10,12H,3-7H2,1-2H3;3H,1,4-5H2,2H3.
What are the key properties of 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene?
3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene has a molecular weight of 282.47 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dimethyl-5,6,7,8,9,10-hexahydrobenzo[a]azulene;pent-1-ene is sourced from PubChem (CID 142535991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).