(1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid

C20H28O2 — CID 71521969

IUPAC(1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
SMILESCCCCCC[C@@H]1[C@H]2C=C[C@H]3C(C(=O)O)=CC[C@@H]4C[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-13-14-9-10-15-16(20(21)22)8-7-12-11-17(13)19(14)18(12)15/h8-10,12-15,17-19H,2-7,11H2,1H3,(H,21,22)/t12-,13-,14-,15+,17+,18-,19-/m1/s1
InChIKeyQRGVVASZAMNBKV-NLWPCKECSA-N
MW300.44 g/mol
LogP4.67
Rot. Bonds6

About (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid

(1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid (PubChem CID 71521969) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
PubChem CID71521969
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid
SMILESCCCCCC[C@@H]1[C@H]2C=C[C@H]3C(C(=O)O)=CC[C@@H]4C[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C20H28O2/c1-2-3-4-5-6-13-14-9-10-15-16(20(21)22)8-7-12-11-17(13)19(14)18(12)15/h8-10,12-15,17-19H,2-7,11H2,1H3,(H,21,22)/t12-,13-,14-,15+,17+,18-,19-/m1/s1
InChIKeyQRGVVASZAMNBKV-NLWPCKECSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.67
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'}

Analyze (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid with MolForge

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Related Compounds

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CID 162821316
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9-ethyl-4-methyl-5-pentyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052624
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CID 129273042
8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
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CID 19430953
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2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
The IUPAC name of (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid (CID 71521969) is (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
The canonical SMILES for (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid is CCCCCC[C@@H]1[C@H]2C=C[C@H]3C(C(=O)O)=CC[C@@H]4C[C@@H]1[C@@H]2[C@H]43.
What is the InChIKey of (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
The InChIKey is QRGVVASZAMNBKV-NLWPCKECSA-N. The full InChI is InChI=1S/C20H28O2/c1-2-3-4-5-6-13-14-9-10-15-16(20(21)22)8-7-12-11-17(13)19(14)18(12)15/h8-10,12-15,17-19H,2-7,11H2,1H3,(H,21,22)/t12-,13-,14-,15+,17+,18-,19-/m1/s1.
What are the key properties of (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid?
(1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid has a molecular weight of 300.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6R,10S,11S,12S)-2-hexyltetracyclo[8.2.1.03,12.06,11]trideca-4,7-diene-7-carboxylic acid is sourced from PubChem (CID 71521969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).