(3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid

C28H40O8 — CID 162377104

IUPAC(3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC1=C[C@H](C)CCC1.CCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1C(=O)OC
InChIInChI=1S/C17H22O6.C8H14.C3H4O2/c1-5-6-7-8-13-9-14(22-11(2)18)10-15(23-12(3)19)16(13)17(20)21-4;1-7-4-3-5-8(2)6-7;1-2-3(4)5/h9-10H,5-8H2,1-4H3;6-7H,3-5H2,1-2H3;2H,1H2,(H,4,5)/t;7-;/m.1./s1
InChIKeyQKCSBFAQCAECHX-QABCSGHHSA-N
MW504.62 g/mol
LogP6.07
Rot. Bonds8

About (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid

(3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid (PubChem CID 162377104) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid.

Molecular Properties

Compound Name(3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid
PubChem CID162377104
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name(3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC1=C[C@H](C)CCC1.CCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1C(=O)OC
InChIInChI=1S/C17H22O6.C8H14.C3H4O2/c1-5-6-7-8-13-9-14(22-11(2)18)10-15(23-12(3)19)16(13)17(20)21-4;1-7-4-3-5-8(2)6-7;1-2-3(4)5/h9-10H,5-8H2,1-4H3;6-7H,3-5H2,1-2H3;2H,1H2,(H,4,5)/t;7-;/m.1./s1
InChIKeyQKCSBFAQCAECHX-QABCSGHHSA-N
XLogP6.07
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid?
The IUPAC name of (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid (CID 162377104) is (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid.
What is the SMILES notation for (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid?
The canonical SMILES for (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid is C=CC(=O)O.CC1=C[C@H](C)CCC1.CCCCCc1cc(OC(C)=O)cc(OC(C)=O)c1C(=O)OC.
What is the InChIKey of (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid?
The InChIKey is QKCSBFAQCAECHX-QABCSGHHSA-N. The full InChI is InChI=1S/C17H22O6.C8H14.C3H4O2/c1-5-6-7-8-13-9-14(22-11(2)18)10-15(23-12(3)19)16(13)17(20)21-4;1-7-4-3-5-8(2)6-7;1-2-3(4)5/h9-10H,5-8H2,1-4H3;6-7H,3-5H2,1-2H3;2H,1H2,(H,4,5)/t;7-;/m.1./s1.
What are the key properties of (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid?
(3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid has a molecular weight of 504.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethylcyclohexene;methyl 2,4-diacetyloxy-6-pentylbenzoate;prop-2-enoic acid is sourced from PubChem (CID 162377104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).