(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid

C19H28O2 — CID 162956498

IUPAC(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/C(=O)O)CC3=CC[C@H]12
InChIInChI=1S/C19H28O2/c1-18(2)9-4-10-19(3)15-7-5-13(12-17(20)21)11-14(15)6-8-16(18)19/h6,12,15-16H,4-5,7-11H2,1-3H3,(H,20,21)/b13-12-/t15-,16-,19+/m1/s1
InChIKeyHHZXUCYNPCWYJI-XZXHNHHKSA-N
MW288.43 g/mol
LogP4.96
Rot. Bonds1

About (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid

(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid (PubChem CID 162956498) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid
PubChem CID162956498
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid
SMILESCC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/C(=O)O)CC3=CC[C@H]12
InChIInChI=1S/C19H28O2/c1-18(2)9-4-10-19(3)15-7-5-13(12-17(20)21)11-14(15)6-8-16(18)19/h6,12,15-16H,4-5,7-11H2,1-3H3,(H,20,21)/b13-12-/t15-,16-,19+/m1/s1
InChIKeyHHZXUCYNPCWYJI-XZXHNHHKSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid (CID 162956498) is (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid is CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/C(=O)O)CC3=CC[C@H]12.
What is the InChIKey of (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid?
The InChIKey is HHZXUCYNPCWYJI-XZXHNHHKSA-N. The full InChI is InChI=1S/C19H28O2/c1-18(2)9-4-10-19(3)15-7-5-13(12-17(20)21)11-14(15)6-8-16(18)19/h6,12,15-16H,4-5,7-11H2,1-3H3,(H,20,21)/b13-12-/t15-,16-,19+/m1/s1.
What are the key properties of (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid?
(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid has a molecular weight of 288.43 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-ylidene]acetic acid is sourced from PubChem (CID 162956498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).