2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid

C18H24O6 — CID 67898708

IUPAC2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid
SMILESC=CCC1C=C(C=C(C(=O)O)C(=O)O)C=CC1(OC)OCCCC
InChIInChI=1S/C18H24O6/c1-4-6-10-24-18(23-3)9-8-13(11-14(18)7-5-2)12-15(16(19)20)17(21)22/h5,8-9,11-12,14H,2,4,6-7,10H2,1,3H3,(H,19,20)(H,21,22)
InChIKeyMVUFBIAOVFLQIJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.93
Rot. Bonds10

About 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid

2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid (PubChem CID 67898708) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid
PubChem CID67898708
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid
SMILESC=CCC1C=C(C=C(C(=O)O)C(=O)O)C=CC1(OC)OCCCC
InChIInChI=1S/C18H24O6/c1-4-6-10-24-18(23-3)9-8-13(11-14(18)7-5-2)12-15(16(19)20)17(21)22/h5,8-9,11-12,14H,2,4,6-7,10H2,1,3H3,(H,19,20)(H,21,22)
InChIKeyMVUFBIAOVFLQIJ-UHFFFAOYSA-N
XLogP2.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 118517752
CID 118517753
CID 118517753
CID 123202711
CID 123202711
CID 123276929
CID 123276929
CID 123907247
CID 123907247
CID 137373677
CID 137373677
CID 139671078
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CID 140720878
CID 140720878

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid?
The IUPAC name of 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid (CID 67898708) is 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid?
The canonical SMILES for 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid is C=CCC1C=C(C=C(C(=O)O)C(=O)O)C=CC1(OC)OCCCC.
What is the InChIKey of 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid?
The InChIKey is MVUFBIAOVFLQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-4-6-10-24-18(23-3)9-8-13(11-14(18)7-5-2)12-15(16(19)20)17(21)22/h5,8-9,11-12,14H,2,4,6-7,10H2,1,3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid?
2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid has a molecular weight of 336.38 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-4-methoxy-3-prop-2-enylcyclohexa-1,5-dien-1-yl)methylidene]propanedioic acid is sourced from PubChem (CID 67898708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).