2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid

C17H28O2 — CID 175109499

IUPAC2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid
SMILESCC(C)=C1CC2C(C)CC(CC(=O)O)CC(C)C2C1
InChIInChI=1S/C17H28O2/c1-10(2)14-8-15-11(3)5-13(7-17(18)19)6-12(4)16(15)9-14/h11-13,15-16H,5-9H2,1-4H3,(H,18,19)
InChIKeyNJXMNTQZERRYIG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.51
Rot. Bonds2

About 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid

2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid (PubChem CID 175109499) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid.

Molecular Properties

Compound Name2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid
PubChem CID175109499
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid
SMILESCC(C)=C1CC2C(C)CC(CC(=O)O)CC(C)C2C1
InChIInChI=1S/C17H28O2/c1-10(2)14-8-15-11(3)5-13(7-17(18)19)6-12(4)16(15)9-14/h11-13,15-16H,5-9H2,1-4H3,(H,18,19)
InChIKeyNJXMNTQZERRYIG-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid?
The IUPAC name of 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid (CID 175109499) is 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid.
What is the SMILES notation for 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid?
The canonical SMILES for 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid is CC(C)=C1CC2C(C)CC(CC(=O)O)CC(C)C2C1.
What is the InChIKey of 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid?
The InChIKey is NJXMNTQZERRYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)14-8-15-11(3)5-13(7-17(18)19)6-12(4)16(15)9-14/h11-13,15-16H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid?
2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid has a molecular weight of 264.41 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl)acetic acid is sourced from PubChem (CID 175109499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).