ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate

C16H24O3 — CID 10378143

IUPACethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate
SMILESC#CC[C@]1(O)CCCCC[C@]1(C)/C=C/C(=O)OCC
InChIInChI=1S/C16H24O3/c1-4-10-16(18)12-8-6-7-11-15(16,3)13-9-14(17)19-5-2/h1,9,13,18H,5-8,10-12H2,2-3H3/b13-9+/t15-,16+/m1/s1
InChIKeyOGZNGYPULQYOQD-MIAKERSBSA-N
MW264.36 g/mol
LogP2.83
Rot. Bonds4

About ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate

ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate (PubChem CID 10378143) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate
PubChem CID10378143
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate
SMILESC#CC[C@]1(O)CCCCC[C@]1(C)/C=C/C(=O)OCC
InChIInChI=1S/C16H24O3/c1-4-10-16(18)12-8-6-7-11-15(16,3)13-9-14(17)19-5-2/h1,9,13,18H,5-8,10-12H2,2-3H3/b13-9+/t15-,16+/m1/s1
InChIKeyOGZNGYPULQYOQD-MIAKERSBSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(1-prop-2-ynylcyclohexyl)but-3-en-2-one
CID 15947838
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 3-[(3aS,7aR)-7a-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-1-ylidene]prop-2-enoate
CID 101416064
ethyl 3-[(4aS,8aR)-8a-hydroxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-ylidene]prop-2-enoate
CID 11380060
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647
ethyl 3-(piperidin-1-ylamino)prop-2-enoate
CID 70608550
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
ethyl 3-(ethoxyamino)prop-2-enoate;hydrochloride
CID 173062776
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate (CID 10378143) is ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate is C#CC[C@]1(O)CCCCC[C@]1(C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate?
The InChIKey is OGZNGYPULQYOQD-MIAKERSBSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-10-16(18)12-8-6-7-11-15(16,3)13-9-14(17)19-5-2/h1,9,13,18H,5-8,10-12H2,2-3H3/b13-9+/t15-,16+/m1/s1.
What are the key properties of ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate?
ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate has a molecular weight of 264.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,2R)-2-hydroxy-1-methyl-2-prop-2-ynylcycloheptyl]prop-2-enoate is sourced from PubChem (CID 10378143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).