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

C21H34O — CID 101071845

IUPAC(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCCCCCCCCCCCC1=C[C@@H]2[C@H]([C@@H]1O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-18-15-19-16-12-13-17(14-16)20(19)21(18)22/h12-13,15-17,19-22H,2-11,14H2,1H3/t16-,17+,19+,20-,21-/m1/s1
InChIKeyZCOXHDNXGBCHJB-KZEVZHLLSA-N
MW302.50 g/mol
LogP5.65
Rot. Bonds10

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

(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (PubChem CID 101071845) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.

Molecular Properties

Compound Name(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
PubChem CID101071845
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
SMILESCCCCCCCCCCCC1=C[C@@H]2[C@H]([C@@H]1O)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-18-15-19-16-12-13-17(14-16)20(19)21(18)22/h12-13,15-17,19-22H,2-11,14H2,1H3/t16-,17+,19+,20-,21-/m1/s1
InChIKeyZCOXHDNXGBCHJB-KZEVZHLLSA-N
XLogP5.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.65
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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Related Compounds

(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582
(1S,2S,3S,6R,7R)-4-trimethylsilyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 25179994
(1R,2S)-3-butylcyclobut-3-ene-1,2-diol
CID 15001736
2-nonylbicyclo[2.2.1]hepta-2,5-diene
CID 54345290
1,3-dihexylcyclopropene
CID 22621674
(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol
CID 10634454
8-[6,7-dihexyl-2-(8-oxononyl)-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]octanoic acid
CID 175618201
4-[4-[4-[4-(4-aminocyclohex-2-en-1-yl)-5-ethylcyclohex-2-en-1-yl]-2,5-dihexylcyclohex-2-en-1-yl]-6-ethylcyclohex-2-en-1-yl]cyclohex-2-en-1-amine
CID 70651316
1-[(1S,3aS,6aR)-2-pentyl-1,3a,4,5,6,6a-hexahydropentalen-1-yl]propan-1-ol
CID 135055154
8-[6,7-dihexyl-1-(8-nitroso-8-oxooctyl)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]octanoic acid
CID 146507696
3-decyl-5,5-dimethylcyclohex-2-en-1-ol
CID 65177036
1,4-dihexyl-5-propylcyclohexa-1,3-diene
CID 177419240

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The IUPAC name of (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol (CID 101071845) is (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol.
What is the SMILES notation for (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The canonical SMILES for (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is CCCCCCCCCCCC1=C[C@@H]2[C@H]([C@@H]1O)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
The InChIKey is ZCOXHDNXGBCHJB-KZEVZHLLSA-N. The full InChI is InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-18-15-19-16-12-13-17(14-16)20(19)21(18)22/h12-13,15-17,19-22H,2-11,14H2,1H3/t16-,17+,19+,20-,21-/m1/s1.
What are the key properties of (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol?
(1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol has a molecular weight of 302.50 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6R,7S)-4-undecyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol is sourced from PubChem (CID 101071845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).