benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate

C30H44O6 — CID 144689271

IUPACbenzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OC)(C(=O)OC(C)(C)CC)CC1.C=C1CCC(OC)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H20O3.C14H24O3/c1-13-8-10-16(18-2,11-9-13)15(17)19-12-14-6-4-3-5-7-14;1-6-13(3,4)17-12(15)14(16-5)9-7-11(2)8-10-14/h3-7H,1,8-12H2,2H3;2,6-10H2,1,3-5H3
InChIKeyWMHOILUNQRLBPS-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.48
Rot. Bonds8

About benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate

benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate (PubChem CID 144689271) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
PubChem CID144689271
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Namebenzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(OC)(C(=O)OC(C)(C)CC)CC1.C=C1CCC(OC)(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H20O3.C14H24O3/c1-13-8-10-16(18-2,11-9-13)15(17)19-12-14-6-4-3-5-7-14;1-6-13(3,4)17-12(15)14(16-5)9-7-11(2)8-10-14/h3-7H,1,8-12H2,2H3;2,6-10H2,1,3-5H3
InChIKeyWMHOILUNQRLBPS-UHFFFAOYSA-N
XLogP6.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 90353865
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
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CID 67159227
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
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CID 65112360
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
benzyl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]bicyclo[2.1.0]pentane-5-carboxylate
CID 167218212
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
CID 796965
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566

Frequently Asked Questions

What is the IUPAC name of benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate (CID 144689271) is benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(OC)(C(=O)OC(C)(C)CC)CC1.C=C1CCC(OC)(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is WMHOILUNQRLBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3.C14H24O3/c1-13-8-10-16(18-2,11-9-13)15(17)19-12-14-6-4-3-5-7-14;1-6-13(3,4)17-12(15)14(16-5)9-7-11(2)8-10-14/h3-7H,1,8-12H2,2H3;2,6-10H2,1,3-5H3.
What are the key properties of benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate?
benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-methoxy-4-methylidenecyclohexane-1-carboxylate;2-methylbutan-2-yl 1-methoxy-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 144689271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).