(5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate

C22H34O2 — CID 73177237

IUPAC(5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate
SMILESCC(=O)OC1CC(C)=CCCC(C)=CCCC(C)=CC=C1C(C)C
InChIInChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3
InChIKeyNQBWCMIADAARIG-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.30
Rot. Bonds2

About (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate

(5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate (PubChem CID 73177237) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate.

Molecular Properties

Compound Name(5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate
PubChem CID73177237
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate
SMILESCC(=O)OC1CC(C)=CCCC(C)=CCCC(C)=CC=C1C(C)C
InChIInChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3
InChIKeyNQBWCMIADAARIG-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phytyl acetate
CID 637195
Phytol, acetate
CID 6428538
3,7,11,15-Tetramethylhexadec-2-en-1-yl acetate
CID 53425386
7-methyl-2-(2-methylpropyl)-3-propan-2-yl-2H-pyrano[3,2-c]pyran-5-one
CID 16721139
[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
CID 10491749
[(6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-yl] acetate
CID 10730218
[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
CID 112093
Gibberosene F
CID 44448180
Gibberosene E
CID 44448195
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 14309001
2-Methylpropyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate
CID 14923836
ethyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437584

Frequently Asked Questions

What is the IUPAC name of (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate?
The IUPAC name of (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate (CID 73177237) is (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate.
What is the SMILES notation for (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate?
The canonical SMILES for (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate is CC(=O)OC1CC(C)=CCCC(C)=CCCC(C)=CC=C1C(C)C.
What is the InChIKey of (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate?
The InChIKey is NQBWCMIADAARIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-16(2)21-14-13-18(4)11-7-9-17(3)10-8-12-19(5)15-22(21)24-20(6)23/h9,12-14,16,22H,7-8,10-11,15H2,1-6H3.
What are the key properties of (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate?
(5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate has a molecular weight of 330.51 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraen-1-yl) acetate is sourced from PubChem (CID 73177237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).