2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid

C22H34O2 — CID 20847477

IUPAC2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid
SMILESC/C1=C/CC/C(C)=C/[C@H](CC(=O)O)C/C(C)=C/C=C(\C(C)C)CC1
InChIInChI=1S/C22H34O2/c1-16(2)21-11-9-17(3)7-6-8-18(4)13-20(15-22(23)24)14-19(5)10-12-21/h7,10,12-13,16,20H,6,8-9,11,14-15H2,1-5H3,(H,23,24)/b17-7-,18-13+,19-10+,21-12-/t20-/m0/s1
InChIKeyXOGJWIVDFUBPHR-YVAXXTGMSA-N
MW330.51 g/mol
LogP6.46
Rot. Bonds3

About 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid

2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid (PubChem CID 20847477) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid
PubChem CID20847477
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid
SMILESC/C1=C/CC/C(C)=C/[C@H](CC(=O)O)C/C(C)=C/C=C(\C(C)C)CC1
InChIInChI=1S/C22H34O2/c1-16(2)21-11-9-17(3)7-6-8-18(4)13-20(15-22(23)24)14-19(5)10-12-21/h7,10,12-13,16,20H,6,8-9,11,14-15H2,1-5H3,(H,23,24)/b17-7-,18-13+,19-10+,21-12-/t20-/m0/s1
InChIKeyXOGJWIVDFUBPHR-YVAXXTGMSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.46
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-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid (CID 20847477) is 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid is C/C1=C/CC/C(C)=C/[C@H](CC(=O)O)C/C(C)=C/C=C(\C(C)C)CC1.
What is the InChIKey of 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid?
The InChIKey is XOGJWIVDFUBPHR-YVAXXTGMSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(2)21-11-9-17(3)7-6-8-18(4)13-20(15-22(23)24)14-19(5)10-12-21/h7,10,12-13,16,20H,6,8-9,11,14-15H2,1-5H3,(H,23,24)/b17-7-,18-13+,19-10+,21-12-/t20-/m0/s1.
What are the key properties of 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid?
2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid has a molecular weight of 330.51 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2E,6Z,10Z,12Z)-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl]acetic acid is sourced from PubChem (CID 20847477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).