(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol

C19H30O — CID 51015582

IUPAC(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCCCCCCCCCC1=C[C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1O
InChIInChI=1S/C19H30O/c1-2-3-4-5-6-7-8-9-16-13-17-14-10-11-15(12-14)18(17)19(16)20/h10-11,13-15,17-20H,2-9,12H2,1H3/t14-,15+,17-,18+,19+/m1/s1
InChIKeyRECGDDWDVQTXDL-PHAGKYIGSA-N
MW274.45 g/mol
LogP4.87
Rot. Bonds8

About (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol

(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (PubChem CID 51015582) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.

Molecular Properties

Compound Name(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
PubChem CID51015582
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCCCCCCCCCC1=C[C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1O
InChIInChI=1S/C19H30O/c1-2-3-4-5-6-7-8-9-16-13-17-14-10-11-15(12-14)18(17)19(16)20/h10-11,13-15,17-20H,2-9,12H2,1H3/t14-,15+,17-,18+,19+/m1/s1
InChIKeyRECGDDWDVQTXDL-PHAGKYIGSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The IUPAC name of (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (CID 51015582) is (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.
What is the SMILES notation for (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The canonical SMILES for (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is CCCCCCCCCC1=C[C@H]2[C@H]([C@H]3C=C[C@@H]2C3)[C@H]1O.
What is the InChIKey of (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The InChIKey is RECGDDWDVQTXDL-PHAGKYIGSA-N. The full InChI is InChI=1S/C19H30O/c1-2-3-4-5-6-7-8-9-16-13-17-14-10-11-15(12-14)18(17)19(16)20/h10-11,13-15,17-20H,2-9,12H2,1H3/t14-,15+,17-,18+,19+/m1/s1.
What are the key properties of (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol has a molecular weight of 274.45 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is sourced from PubChem (CID 51015582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).