hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C18H30O2 — CID 166527115

IUPAChept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESC#CCCCC(C)OC(=O)[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C18H30O2/c1-6-7-8-9-15(5)20-18(19)17-12-14(4)10-11-16(17)13(2)3/h1,13-17H,7-12H2,2-5H3/t14-,15?,16+,17-/m0/s1
InChIKeyCEJSPLASMJRGIF-CYBCNJLJSA-N
MW278.44 g/mol
LogP4.43
Rot. Bonds6

About hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 166527115) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namehept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID166527115
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namehept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESC#CCCCC(C)OC(=O)[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C18H30O2/c1-6-7-8-9-15(5)20-18(19)17-12-14(4)10-11-16(17)13(2)3/h1,13-17H,7-12H2,2-5H3/t14-,15?,16+,17-/m0/s1
InChIKeyCEJSPLASMJRGIF-CYBCNJLJSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] undec-10-ynoate
CID 102469083
sodium;hydride;undecanoyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 175453818
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
5-methyl-N-oxo-2-propan-2-ylcyclohexane-1-carboxamide
CID 87694717
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
2-(2-hydroxyethoxy)ethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426272
bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate
CID 69474989
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
N-hex-5-ynyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 114158519

Frequently Asked Questions

What is the IUPAC name of hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 166527115) is hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is C#CCCCC(C)OC(=O)[C@H]1C[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is CEJSPLASMJRGIF-CYBCNJLJSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-7-8-9-15(5)20-18(19)17-12-14(4)10-11-16(17)13(2)3/h1,13-17H,7-12H2,2-5H3/t14-,15?,16+,17-/m0/s1.
What are the key properties of hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 278.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-yn-2-yl (1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 166527115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).